3-(furan-2-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 323998
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(c2occc2)ccc1
• Canonical SMILES: CC(N(C(=O)c1cccc(c1)c1ccco1)C)c1ccon1
• InChI: InChI=1S/C17H16N2O3/c1-12(15-8-10-22-18-15)19(2)17(20)14-6-3-5-13(11-14)16-7-4-9-21-16/h3-12H,1-2H3
• InChIKey: GJMQQQCCQWRMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(furan-2-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 3-(2-furyl)-N-(1-isoxazol-3-ylethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7179646
• LogD (pH = 7.4): 2.717965
• Log P: 2.717965
• 摩尔折射率: 82.4832 cm^3
• 极化性: 32.070503 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.63
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4